3-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-fluorobenzoic acid

C14H17FN2O3 — CID 63996542

IUPAC3-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-fluorobenzoic acid
SMILESCC(CC1CC1)NC(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C14H17FN2O3/c1-8(6-9-2-3-9)16-14(20)17-12-7-10(13(18)19)4-5-11(12)15/h4-5,7-9H,2-3,6H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyZOLWTIQPWHFARD-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.83
Rot. Bonds5

About 3-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-fluorobenzoic acid

3-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-fluorobenzoic acid (PubChem CID 63996542) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 3-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-fluorobenzoic acid
PubChem CID63996542
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name3-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-fluorobenzoic acid
SMILESCC(CC1CC1)NC(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C14H17FN2O3/c1-8(6-9-2-3-9)16-14(20)17-12-7-10(13(18)19)4-5-11(12)15/h4-5,7-9H,2-3,6H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyZOLWTIQPWHFARD-UHFFFAOYSA-N
XLogP2.83
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-dichloro-4-(1-cyclopropylpropan-2-ylcarbamoylamino)benzoic acid
CID 82811633
4-fluoro-3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid
CID 65048172
4-[(1-cyclopropylpropan-2-ylcarbamoylamino)methyl]benzoic acid
CID 63996546
3-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid
CID 61202693
4-fluoro-3-(oxan-4-ylmethylcarbamoylamino)benzoic acid
CID 63705581
4-fluoro-3-[(2-methylcyclopropyl)carbamoylamino]benzoic acid
CID 62410543
4-(1-cyclopropylbutan-2-ylcarbamoylamino)-3-hydroxybenzoic acid
CID 63996353
methyl 3-[(1-cyclopentyl-2,2,2-trifluoroethyl)carbamoylamino]-4-fluorobenzoate
CID 75439115
methyl 3-[[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]carbamoylamino]-4-fluorobenzoate
CID 97332421
4-fluoro-3-(prop-2-ynylcarbamoylamino)benzoic acid
CID 61192584
3-[(5-chloro-2-fluorophenyl)carbamoylamino]butanoic acid
CID 61199394
3-(3-ethylpentan-3-ylcarbamoylamino)-4-fluorobenzoic acid
CID 65042599

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-fluorobenzoic acid?
The IUPAC name of 3-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-fluorobenzoic acid (CID 63996542) is 3-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-fluorobenzoic acid?
The canonical SMILES for 3-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-fluorobenzoic acid is CC(CC1CC1)NC(=O)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-fluorobenzoic acid?
The InChIKey is ZOLWTIQPWHFARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-8(6-9-2-3-9)16-14(20)17-12-7-10(13(18)19)4-5-11(12)15/h4-5,7-9H,2-3,6H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-fluorobenzoic acid?
3-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-fluorobenzoic acid has a molecular weight of 280.30 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-fluorobenzoic acid is sourced from PubChem (CID 63996542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).